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various minor tweaks and reformatting for CMake scripts

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This commit is contained in:
Axel Kohlmeyer
2025-02-07 20:50:14 -05:00
parent 61a2db4715
commit 6eddb3a33f
7 changed files with 77 additions and 70 deletions
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4
cmake/CMakeLists.txt
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@ -209,7 +209,7 @@ endif()
######################################################################## ########################################################################
# User input options # # User input options #
######################################################################## ########################################################################
# backward compatibility with CMake before 3.12 and older LAMMPS documentation # backward compatibility with older LAMMPS documentation
if (PYTHON_EXECUTABLE) if (PYTHON_EXECUTABLE)
set(Python_EXECUTABLE "${PYTHON_EXECUTABLE}") set(Python_EXECUTABLE "${PYTHON_EXECUTABLE}")
endif() endif()
@ -930,7 +930,7 @@ endif()
include(Testing) include(Testing)
include(CodeCoverage) include(CodeCoverage)
include(CodingStandard) include(CodingStandard)
find_package(ClangFormat 11.0) find_package(ClangFormat 11.0 QUIET)
if(ClangFormat_FOUND) if(ClangFormat_FOUND)
add_custom_target(format-src add_custom_target(format-src

120
cmake/Modules/CodeCoverage.cmake
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@ -7,76 +7,76 @@
# For Python coverage the coverage package needs to be installed # For Python coverage the coverage package needs to be installed
############################################################################### ###############################################################################
if(ENABLE_COVERAGE) if(ENABLE_COVERAGE)
find_program(GCOVR_BINARY gcovr) find_program(GCOVR_BINARY gcovr)
find_package_handle_standard_args(GCOVR DEFAULT_MSG GCOVR_BINARY) find_package_handle_standard_args(GCOVR DEFAULT_MSG GCOVR_BINARY)
find_program(COVERAGE_BINARY coverage) find_program(COVERAGE_BINARY coverage)
find_package_handle_standard_args(COVERAGE DEFAULT_MSG COVERAGE_BINARY) find_package_handle_standard_args(COVERAGE DEFAULT_MSG COVERAGE_BINARY)
if(GCOVR_FOUND) if(GCOVR_FOUND)
get_filename_component(ABSOLUTE_LAMMPS_SOURCE_DIR ${LAMMPS_SOURCE_DIR} ABSOLUTE) get_filename_component(ABSOLUTE_LAMMPS_SOURCE_DIR ${LAMMPS_SOURCE_DIR} ABSOLUTE)
add_custom_target( add_custom_target(
gen_coverage_xml gen_coverage_xml
COMMAND ${GCOVR_BINARY} -s -x -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.xml COMMAND ${GCOVR_BINARY} -s -x -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.xml
WORKING_DIRECTORY ${CMAKE_BINARY_DIR} WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
COMMENT "Generating XML coverage report..." COMMENT "Generating XML coverage report..."
) )
set(COVERAGE_HTML_DIR ${CMAKE_BINARY_DIR}/coverage_html) set(COVERAGE_HTML_DIR ${CMAKE_BINARY_DIR}/coverage_html)
add_custom_target(coverage_html_folder add_custom_target(coverage_html_folder
COMMAND ${CMAKE_COMMAND} -E make_directory ${COVERAGE_HTML_DIR}) COMMAND ${CMAKE_COMMAND} -E make_directory ${COVERAGE_HTML_DIR})
add_custom_target( add_custom_target(
gen_coverage_html gen_coverage_html
COMMAND ${GCOVR_BINARY} -s --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o ${COVERAGE_HTML_DIR}/index.html COMMAND ${GCOVR_BINARY} -s --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o ${COVERAGE_HTML_DIR}/index.html
WORKING_DIRECTORY ${CMAKE_BINARY_DIR} WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
COMMENT "Generating HTML coverage report..." COMMENT "Generating HTML coverage report..."
) )
add_dependencies(gen_coverage_html coverage_html_folder) add_dependencies(gen_coverage_html coverage_html_folder)
add_custom_target(clean_coverage_html add_custom_target(clean_coverage_html
${CMAKE_COMMAND} -E remove_directory ${COVERAGE_HTML_DIR} ${CMAKE_COMMAND} -E remove_directory ${COVERAGE_HTML_DIR}
COMMENT "Deleting HTML coverage report..." COMMENT "Deleting HTML coverage report..."
) )
add_custom_target(reset_coverage add_custom_target(reset_coverage
${CMAKE_COMMAND} -E remove -f */*.gcda */*/*.gcda */*/*/*.gcda ${CMAKE_COMMAND} -E remove -f */*.gcda */*/*.gcda */*/*/*.gcda
*/*/*/*/*.gcda */*/*/*/*/*.gcda */*/*/*/*/*/*.gcda */*/*/*/*.gcda */*/*/*/*/*.gcda */*/*/*/*/*/*.gcda
*/*/*/*/*/*/*/*.gcda */*/*/*/*/*/*/*/*.gcda */*/*/*/*/*/*/*.gcda */*/*/*/*/*/*/*/*.gcda
*/*/*/*/*/*/*/*/*/*.gcda */*/*/*/*/*/*/*/*/*/*.gcda */*/*/*/*/*/*/*/*/*.gcda */*/*/*/*/*/*/*/*/*/*.gcda
WORKIND_DIRECTORY ${CMAKE_BINARY_DIR} WORKIND_DIRECTORY ${CMAKE_BINARY_DIR}
COMMENT "Deleting coverage data files..." COMMENT "Deleting coverage data files..."
) )
add_dependencies(reset_coverage clean_coverage_html) add_dependencies(reset_coverage clean_coverage_html)
endif() endif()
if(COVERAGE_FOUND) if(COVERAGE_FOUND)
set(PYTHON_COVERAGE_HTML_DIR ${CMAKE_BINARY_DIR}/python_coverage_html) set(PYTHON_COVERAGE_HTML_DIR ${CMAKE_BINARY_DIR}/python_coverage_html)
configure_file(.coveragerc.in ${CMAKE_BINARY_DIR}/.coveragerc @ONLY) configure_file(.coveragerc.in ${CMAKE_BINARY_DIR}/.coveragerc @ONLY)
add_custom_command( add_custom_command(
OUTPUT ${CMAKE_BINARY_DIR}/unittest/python/.coverage OUTPUT ${CMAKE_BINARY_DIR}/unittest/python/.coverage
COMMAND ${COVERAGE_BINARY} combine COMMAND ${COVERAGE_BINARY} combine
WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/unittest/python WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/unittest/python
COMMENT "Combine Python coverage files..." COMMENT "Combine Python coverage files..."
) )
add_custom_target( add_custom_target(
gen_python_coverage_html gen_python_coverage_html
COMMAND ${COVERAGE_BINARY} html --rcfile=${CMAKE_BINARY_DIR}/.coveragerc -d ${PYTHON_COVERAGE_HTML_DIR} COMMAND ${COVERAGE_BINARY} html --rcfile=${CMAKE_BINARY_DIR}/.coveragerc -d ${PYTHON_COVERAGE_HTML_DIR}
DEPENDS ${CMAKE_BINARY_DIR}/unittest/python/.coverage ${CMAKE_BINARY_DIR}/.coveragerc DEPENDS ${CMAKE_BINARY_DIR}/unittest/python/.coverage ${CMAKE_BINARY_DIR}/.coveragerc
WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/unittest/python WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/unittest/python
COMMENT "Generating HTML Python coverage report..." COMMENT "Generating HTML Python coverage report..."
) )
add_custom_target( add_custom_target(
gen_python_coverage_xml gen_python_coverage_xml
COMMAND ${COVERAGE_BINARY} xml --rcfile=${CMAKE_BINARY_DIR}/.coveragerc -o ${CMAKE_BINARY_DIR}/python_coverage.xml COMMAND ${COVERAGE_BINARY} xml --rcfile=${CMAKE_BINARY_DIR}/.coveragerc -o ${CMAKE_BINARY_DIR}/python_coverage.xml
DEPENDS ${CMAKE_BINARY_DIR}/unittest/python/.coverage ${CMAKE_BINARY_DIR}/.coveragerc DEPENDS ${CMAKE_BINARY_DIR}/unittest/python/.coverage ${CMAKE_BINARY_DIR}/.coveragerc
WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/unittest/python WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/unittest/python
COMMENT "Generating XML Python coverage report..." COMMENT "Generating XML Python coverage report..."
) )
endif() endif()
endif() endif()

6
cmake/Modules/Documentation.cmake
View File

@ -13,7 +13,7 @@ if(BUILD_DOC)
endif() endif()
find_package(Python3 REQUIRED COMPONENTS Interpreter) find_package(Python3 REQUIRED COMPONENTS Interpreter)
if(Python3_VERSION VERSION_LESS 3.8) if(Python3_VERSION VERSION_LESS 3.8)
message(FATAL_ERROR "Python 3.8 and up is required to build the HTML documentation") message(FATAL_ERROR "Python 3.8 and up is required to build the LAMMPS HTML documentation")
endif() endif()
set(VIRTUALENV ${Python3_EXECUTABLE} -m venv) set(VIRTUALENV ${Python3_EXECUTABLE} -m venv)
@ -65,8 +65,8 @@ if(BUILD_DOC)
find_package(Sphinx) find_package(Sphinx)
endif() endif()
set(MATHJAX_URL "https://github.com/mathjax/MathJax/archive/3.1.3.tar.gz" CACHE STRING "URL for MathJax tarball") set(MATHJAX_URL "https://github.com/mathjax/MathJax/archive/3.2.2.tar.gz" CACHE STRING "URL for MathJax tarball")
set(MATHJAX_MD5 "b81661c6e6ba06278e6ae37b30b0c492" CACHE STRING "MD5 checksum of MathJax tarball") set(MATHJAX_MD5 "08dd6ef33ca08870220d9aade2a62845" CACHE STRING "MD5 checksum of MathJax tarball")
mark_as_advanced(MATHJAX_URL) mark_as_advanced(MATHJAX_URL)
GetFallbackURL(MATHJAX_URL MATHJAX_FALLBACK) GetFallbackURL(MATHJAX_URL MATHJAX_FALLBACK)

2
cmake/Modules/Packages/ML-QUIP.cmake
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@ -37,7 +37,7 @@ if(DOWNLOAD_QUIP)
endforeach() endforeach()
# Fix cmake crashing when MATH_LINKOPTS not set, required for e.g. recent Cray Programming Environment # Fix cmake crashing when MATH_LINKOPTS not set, required for e.g. recent Cray Programming Environment
set(temp "${temp} -L/_DUMMY_PATH_\n") set(temp "${temp} -L/_DUMMY_PATH_\n")
set(temp "${temp}PYTHON=python\nPIP=pip\nEXTRA_LINKOPTS=\n") set(temp "${temp}PYTHON=${Python_EXECUTABLE}\nPIP=pip\nEXTRA_LINKOPTS=\n")
set(temp "${temp}HAVE_CP2K=0\nHAVE_VASP=0\nHAVE_TB=0\nHAVE_PRECON=1\nHAVE_LOTF=0\nHAVE_ONIOM=0\n") set(temp "${temp}HAVE_CP2K=0\nHAVE_VASP=0\nHAVE_TB=0\nHAVE_PRECON=1\nHAVE_LOTF=0\nHAVE_ONIOM=0\n")
set(temp "${temp}HAVE_LOCAL_E_MIX=0\nHAVE_QC=0\nHAVE_GAP=1\nHAVE_DESCRIPTORS_NONCOMMERCIAL=1\n") set(temp "${temp}HAVE_LOCAL_E_MIX=0\nHAVE_QC=0\nHAVE_GAP=1\nHAVE_DESCRIPTORS_NONCOMMERCIAL=1\n")
set(temp "${temp}HAVE_TURBOGAP=0\nHAVE_QR=1\nHAVE_THIRDPARTY=0\nHAVE_FX=0\nHAVE_SCME=0\nHAVE_MTP=0\n") set(temp "${temp}HAVE_TURBOGAP=0\nHAVE_QR=1\nHAVE_THIRDPARTY=0\nHAVE_FX=0\nHAVE_SCME=0\nHAVE_MTP=0\n")

11
cmake/Modules/Packages/PLUMED.cmake
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@ -40,6 +40,13 @@ mark_as_advanced(PLUMED_URL)
mark_as_advanced(PLUMED_MD5) mark_as_advanced(PLUMED_MD5)
GetFallbackURL(PLUMED_URL PLUMED_FALLBACK) GetFallbackURL(PLUMED_URL PLUMED_FALLBACK)
# adjust C++ standard support for self-compiled Plumed2
if(CMAKE_CXX_STANDARD GREATER 11)
set(PLUMED_CXX_STANDARD 14)
else()
set(PLUMED_CXX_STANDARD 11)
endif()
if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (CMAKE_CROSSCOMPILING)) if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (CMAKE_CROSSCOMPILING))
if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64") if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
set(CROSS_CONFIGURE mingw64-configure) set(CROSS_CONFIGURE mingw64-configure)
@ -55,7 +62,7 @@ if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (CMAKE_CROSSCOMPILING))
URL_MD5 ${PLUMED_MD5} URL_MD5 ${PLUMED_MD5}
BUILD_IN_SOURCE 1 BUILD_IN_SOURCE 1
CONFIGURE_COMMAND ${CROSS_CONFIGURE} --disable-shared --disable-bsymbolic CONFIGURE_COMMAND ${CROSS_CONFIGURE} --disable-shared --disable-bsymbolic
--disable-python --enable-cxx=11 --disable-python --enable-cxx=${PLUMED_CXX_STANDARD}
--enable-modules=-adjmat:+crystallization:-dimred:+drr:+eds:-fisst:+funnel:+logmfd:+manyrestraints:+maze:+opes:+multicolvar:-pamm:-piv:+s2cm:-sasa:-ves --enable-modules=-adjmat:+crystallization:-dimred:+drr:+eds:-fisst:+funnel:+logmfd:+manyrestraints:+maze:+opes:+multicolvar:-pamm:-piv:+s2cm:-sasa:-ves
${PLUMED_CONFIG_OMP} ${PLUMED_CONFIG_OMP}
${PLUMED_CONFIG_MPI} ${PLUMED_CONFIG_MPI}
@ -142,7 +149,7 @@ else()
CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
${CONFIGURE_REQUEST_PIC} ${CONFIGURE_REQUEST_PIC}
--enable-modules=all --enable-modules=all
--enable-cxx=11 --enable-cxx=${PLUMED_CXX_STANDARD}
--disable-python --disable-python
${PLUMED_CONFIG_MPI} ${PLUMED_CONFIG_MPI}
${PLUMED_CONFIG_OMP} ${PLUMED_CONFIG_OMP}

2
cmake/Modules/Packages/PYTHON.cmake
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@ -1,6 +1,6 @@
if(NOT Python_INTERPRETER) if(NOT Python_INTERPRETER)
# backward compatibility with CMake before 3.12 and older LAMMPS documentation # backward compatibility with older LAMMPS documentation
if(PYTHON_EXECUTABLE) if(PYTHON_EXECUTABLE)
set(Python_EXECUTABLE ${PYTHON_EXECUTABLE}) set(Python_EXECUTABLE ${PYTHON_EXECUTABLE})
endif() endif()

2
doc/src/Build_settings.rst
View File

@ -8,7 +8,7 @@ Optional build settings
LAMMPS can be built with several optional settings. Each subsection LAMMPS can be built with several optional settings. Each subsection
explains how to do this for building both with CMake and make. explains how to do this for building both with CMake and make.
* `C++11 standard compliance`_ when building all of LAMMPS * `C++11 and C++17 standard compliance`_ when building all of LAMMPS
* `FFT library`_ for use with the :doc:`kspace_style pppm <kspace_style>` command * `FFT library`_ for use with the :doc:`kspace_style pppm <kspace_style>` command
* `Size of LAMMPS integer types and size limits`_ * `Size of LAMMPS integer types and size limits`_
* `Read or write compressed files`_ * `Read or write compressed files`_